methyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate

C18H23F2N5O3 — CID 169096042

IUPACmethyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(-c3nnn(C)c3CO)nc2C)CC(F)(F)C1
InChIInChI=1S/C18H23F2N5O3/c1-11-12(4-5-14(21-11)16-15(9-26)24(2)23-22-16)7-25-8-13(17(27)28-3)6-18(19,20)10-25/h4-5,13,26H,6-10H2,1-3H3
InChIKeySRFLIPCJYQAIJW-UHFFFAOYSA-N
MW395.41 g/mol
LogP1.31
Rot. Bonds5

About methyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate

methyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate (PubChem CID 169096042) has the molecular formula C18H23F2N5O3 and a molecular weight of 395.41 g/mol. Its IUPAC name is methyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate
PubChem CID169096042
Molecular FormulaC18H23F2N5O3
Molecular Weight395.41 g/mol
Exact Mass395.18
IUPAC Namemethyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(-c3nnn(C)c3CO)nc2C)CC(F)(F)C1
InChIInChI=1S/C18H23F2N5O3/c1-11-12(4-5-14(21-11)16-15(9-26)24(2)23-22-16)7-25-8-13(17(27)28-3)6-18(19,20)10-25/h4-5,13,26H,6-10H2,1-3H3
InChIKeySRFLIPCJYQAIJW-UHFFFAOYSA-N
XLogP1.31
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate?
The IUPAC name of methyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate (CID 169096042) is methyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate is COC(=O)C1CN(Cc2ccc(-c3nnn(C)c3CO)nc2C)CC(F)(F)C1.
What is the InChIKey of methyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate?
The InChIKey is SRFLIPCJYQAIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O3/c1-11-12(4-5-14(21-11)16-15(9-26)24(2)23-22-16)7-25-8-13(17(27)28-3)6-18(19,20)10-25/h4-5,13,26H,6-10H2,1-3H3.
What are the key properties of methyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate?
methyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-difluoro-1-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 169096042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).